Some interesting papers in recent issues of Acta
November 6, 2009
[1] The effects of grain grooves on grain boundary migration in nanofilms
A Novick-Cohen et al
Using numerical computations and asymptotic analysis, we study the effects of grain grooves on grain boundary migration in nanofilms, focusing for simplicity on axisymmetric bicrystals containing an embedded cylindrical grain located at the origin. We find there is a critical initial grain radius, R*, such that if RR*, groove growth during grain shrinkage leads to film break-up. The central cross-section of the grain boundary profile is seen to be parabolic, and an ordinary differential equation which depends on the tilt angle and the groove depth is seen to govern the location of the groove root. Near the annihilation–pinch-off transition, temporary stagnation occurs; thereafter, the shrinking grain accelerates rapidly, then disappears.
Q Y Qiu et al
The phase stability of ultra-thin (0 0 1) oriented ferroelectric PbZr1–xTixO3 (PZT) epitaxial thin films as a function of the film composition, film thickness, and the misfit strain is analyzed using a non-linear Landau–Ginzburg–Devonshire thermodynamic model taking into account the electrical and mechanical boundary conditions. The theoretical formalism incorporates the role of the depolarization field as well as the possibility of the relaxation of in-plane strains via the formation of microstructural features such as misfit dislocations at the growth temperature and ferroelastic polydomain patterns below the paraelectric–ferroelectric phase transformation temperature. Film thickness–misfit strain phase diagrams are developed for PZT films with four different compositions (x = 1, 0.9, 0.8 and 0.7) as a function of the film thickness. The results show that the so-called rotational r-phase appears in a very narrow range of misfit strain and thickness of the film. Furthermore, the in-plane and out-of-plane dielectric permittivities ε11 and ε33, as well as the out-of-plane piezoelectric coefficients d33 for the PZT thin films, are computed as a function of misfit strain, taking into account substrate-induced clamping. The model reveals that previously predicted ultrahigh piezoelectric coefficients due to misfit-strain-induced phase transitions are practically achievable only in an extremely narrow range of film thickness, composition and misfit strain parameter space. We also show that the dielectric and piezoelectric properties of epitaxial ferroelectric films can be tailored through strain engineering and microstructural optimization.
[3] A more accurate two-dimensional grain growth algorithm
E A Lazar et al
We describe a method for evolving two-dimensional polycrystalline microstructures via mean curvature flow that satisfies the von Neumann–Mullins relation with an absolute error O(Δt2). This is a significant improvement over a different method currently used that has an absolute error O(Δt). We describe the implementation of this method and show that while both approaches lead to indistinguishable evolution when the spatial discretization is very fine, the differences can be substantial when the discretization is left unrefined. We demonstrate that this new front-tracking approach can be pushed to the limit in which the only mesh nodes are those coincident with triple junctions. This reduces the method to a vertex model that is consistent with the exact kinetic law for grain growth. We briefly discuss an extension of the method to higher spatial dimensions.
[4] Point defects in multicomponent ordered alloys: Methodological issues and working equations
R Besson
The aim of this work is to give the independent-point-defect thermodynamics of ordered compounds a sufficiently general flavour, adapted to and working for multicomponent alloys. Generalizing previous approaches, we first show that an appropriate description for a crystal with point defects allows treatment of the practically important pressure and defect volume parameters in the grand canonical framework, the equivalence of which is explicited with the closer to experiments isothermal–isobaric conditions. Since industrial applications often involve multialloyed compounds, we then derive an operational tool for atomic-scale investigations of long-range order alloys with complex crystallographies and multiple additions.
[5] Misorientation texture development during grain growth. Part II: Theory
J Gruber et al
A critical event model for the evolution of number- and area-weighted misorientation distribution functions (MDFs) during grain growth is proposed. Predictions from the model are compared to number- and area-weighted MDFs measured in Monte Carlo simulations with anisotropic interfacial properties and several initial orientation distributions, as well as a dense polycrystalline magnesia sample. The steady-state equation of our model appears to be a good fit to all data. The relation between the grain boundary energy and the normalized average boundary area is discussed in the context of triple junction dynamics.
[6] Spatial correlations in symmetric and asymmetric bicontinuous structures
A L Genau and P W Voorhees
Spatial correlations of interfacial curvature are compared for symmetric and asymmetric two-phase mixtures produced following spinodal decomposition as given by a numerical solution to the Cahn–Hilliard equation in three dimensions. By calculating radial distribution functions of the density of interfacial area as a function of the mean interfacial curvature of these bicontinuous microstructures, it is found that long-range diffusive interactions, in combination with the morphology of the system, yield a variety of correlations and anticorrelations over a range of length scales. The asymmetric mixtures show some similarities to the symmetric mixtures, as well as other unique features.
Descriptor of random extures and its predictive capabilities
October 21, 2009
A superior descriptor of random textures and its predictive capacity
Y Jiao et al
Two-phase random textures abound in a host of contexts, including porous and composite media, ecological structures, biological media, and astrophysical structures. Questions surrounding the spatial structure of such textures continue to pose many theoretical challenges. For example, can two-point correlation functions be identified that can be manageably measured and yet reflect nontrivial higher-order structural information about the textures? We present a solution to this question by probing the information content of the widest class of different types of two-point functions examined to date using inverse “reconstruction” techniques. This enables us to show that a superior descriptor is the two-point cluster function C2(r), which is sensitive to topological connectedness information. We demonstrate the utility of C2(r) by accurately reconstructing textures drawn from materials science, cosmology, and granular media, among other examples. Our work suggests a theoretical pathway to predict the bulk physical properties of random textures and that also has important ramifications for atomic and molecular systems.
Imaging single layer of boron nitride
October 15, 2009
A new resolution standard for spherical and chromatic aberration corrected electron microscopy has apparently been set; here is the commentary.
A few papers from scripta
October 7, 2009
[1] Do bainitic and Widmanstätten ferrite grow with different mechanisms?
M Hillert et al
Caballero et al. recently presented new evidence for different growth mechanisms of Widmanstätten and bainitic ferrite. The argument was based on Zener’s hypothesis of diffusionless growth of bainitic ferrite. It is now demonstrated that Bhadeshia’s model, based on Zener’s hypothesis, predicts that some of the new measurements, claimed to fall above Bs and to be due to Widmanstätten ferrite, actually fall within the predicted temperature range of bainite, indicating that they cannot be used as new support for Bhadeshia’s model.
B Dado et al
Demixing following a spinodal decomposition, takes place in Sn-lean compounds in the pseudo-ternary (Ge, Sn, Pb)Te system, giving rise to both Pb- and Ge-rich telluride areas. After quenching from the high-temperature single cubic phase in the course of an aging treatment at 663 K, a Ge0.6Sn0.1Pb0.3Te sample undergoes several microstructural stages. The last stage consists of nucleation and growth of nanosize particles which maintain their dimensional stability for relatively extended periods of time.
E Aaltio et al
The twin boundary motion in the Ni–Mn–Ga single crystal 10M martensite magnetic shape memory material was studied by mechanical twinning stress and magnetic measurements at ambient temperature. The compressive stress required to trigger the movement of the twin boundaries was higher in the sample with the single variant state than in that with the multivariant state. Magnetometer measurements confirmed that the energy needed to move the twin boundaries in a high-quality single crystal 10M Ni–Mn–Ga is lower than that for the nucleation of a twin boundary.
Symmetry breaking in smectics
September 16, 2009
An interesting one from latest PNAS:
The homotopy theory of topological defects in ordered media fails to completely characterize systems with broken translational symmetry. We argue that the problem can be understood in terms of the lack of rotational Goldstone modes in such systems and provide an alternate approach that correctly accounts for the interaction between translations and rotations. Dislocations are associated, as usual, with branch points in a phase field, whereas disclinations arise as critical points and singularities in the phase field. We introduce a three-dimensional model for two-dimensional smectics that clarifies the topology of disclinations and geometrically captures known results without the need to add compatibility conditions. Our work suggests natural generalizations of the two-dimensional smectic theory to higher dimensions and to crystals.
Some papers from Acta
August 27, 2009
[1] An attempt to correct the quasichemical model
M Hillert et al
H-C Yu et al
[3] Spatial correlation in grain misorientation distribution
B Beausir et al
[4] Effect of second-phase particle morphology on grain growth kinetics
K Chang et al
T Gorkaya et al
[6] Low-angle grain boundary migration in the presence of extrinsic dislocations
A T Lim et al
[7] Thin film epitaxy and structure property correlations for non-polar ZnO films
P Pant et al
Few interesting reads
August 5, 2009
From the latest PNAS:
[1] The elastic modulus, percolation, and disaggregation of strongly interacting, intersecting antiplane cracks
P M Davis and L Knopoff
We study the modulus of a medium containing a varying density of nonintersecting and intersecting antiplane cracks. The modulus of nonintersecting, strongly interacting, 2D antiplane cracks obeys a mean-field theory for which the mean field on a crack inserted in a random ensemble is the applied stress. The result of a self-consistent calculation in the nonintersecting case predicts zero modulus at finite packing, which is physically impossible. Differential self-consistent theories avoid the zero modulus problem, but give results that are more compliant than those of both mean-field theory and computer simulations. For problems in which antiplane cracks are allowed to intersect and form crack clusters or larger effective cracks, percolation at finite packing is expected when the shear modulus vanishes. At low packing factor, the modulus follows the dilute, mean-field curve, but with increased packing, mutual interactions cause the modulus to be less than the mean-field result and to vanish at the percolation threshold. The “nodes-links-blobs” model predicts a power-law approach to the percolation threshold at a critical packing factor of p c = 4.426. We conclude that a power-law variation of modulus with packing, with exponent 1.3 drawn tangentially to the mean-field nonintersecting relation and passing through the percolation threshold, can be expected to be a good approximation. The approximation is shown to be consistent with simulations of intersecting rectangular cracks at all packing densities through to the percolation value for this geometry, p c = 0.4072.
From the latest issue of Phil. Mag.:
The effect of a high magnetic field on the morphology of the MnBi primary phase during the directional solidification has been investigated experimentally and the results show that an application of a high magnetic field has enhanced the faceted growth and the coarsening of the MnBi primary phase. This may be attributed to the effect of a high magnetic field on the diffusion of the solute Mn and the growth anisotropy of the MnBi crystal.
[2] A new counter-example to Kelvin’s conjecture on minimal surfaces
R Gabbrielli
A new counter-example to Kelvin’s conjecture on minimal surfaces has been found. The conjecture stated that the minimal surface area partition of space into cells of equal volume was a tiling by truncated octahedra with slightly curved faces (K). Weaire and Phelan found a counter-example whose periodic unit includes two different tiles, a dodecahedron and a polyhedron with 14 faces (WP). Successively, Sullivan showed the existence of an infinite number of partitions by polyhedra having only pentagonal and hexagonal faces that included WP, the so-called tetrahedrally close packed structures (TCP). A part of this domain contains structures with lower surface area than K. Here, we present a new partition with lower surface area than K, the first periodic foam containing in the same structure quadrilateral, pentagonal and hexagonal faces, in ratios that are very close to those experimentally found in real foams by Matzke. This and other new partitions have been generated via topological modifications of the Voronoi diagram of spatially periodic sets of points obtained as local maxima of the stationary solution of the 3D Swift-Hohenberg partial differential equation in a triply periodic boundary, with pseudorandom initial conditions. The motivation for this work is to show the efficacy of the adopted method in producing new counter-examples to Kelvin’s conjecture, and ultimately its potential in discovering a periodic partition with lower surface area than the Weaire-Phelan foam. The method seems tailored for the problem examined, especially when compared to methods that imply the minimization of a potential between points, where a criterion for neighboring points needs to be defined. The existence of partitions having a lower surface area than K and an average number of faces greater than the maximum value allowed by the TCP domain of 13.5 suggests the presence of other partitions in this range.
[3] The cross-slip energy unresolved
G Schoeck
Recent progress in dislocation dynamics modeling of work hardening has reawakened the interest in cross-slip, which can lead to dynamic recovery in fcc crystals. It is pointed out that neither continuum theory nor atomic modeling at present are able to reliably derive the reaction path and the activation energy of cross-slip. Classical continuum theory with the concept of Volterra dislocations fails, because during the nucleation process the effective Burgers vectors of the partials are not conserved and the specific atomic misfit energy changes. Atomistic modeling fails, because the ad hoc potentials used at present are unable to reliably predict the energies for atomic displacements far from equilibrium. It is, however, possible to derive the stress conditions necessary in order that cross-slip can spread. An important contribution to the driving force results from the ‘Escaig stress’ acting on the edge components of the partials forming a dissociated screw dislocation and changing their separation. Contrary to the widely held assumption, the driving force is however independent of whether the dislocation in the cross-slip plane will be expanded or compressed.
Some recent papers from scripta:
[1] Kinetics and size effect of grain rotations in nanocrystals with rounded triple junctions
F Yang and W Yang
A kinetic model is developed to quantify the rate of grain rotations driven by either grain boundary energy or stress. The critical roles of triple junctions and grain shape are emphasized. The size effects for the rotation rate are analyzed. As the grain size decreases, the model predicts shifts in the dominating driving forces and dissipation mechanisms.
[2] Direct non-destructive observation of bulk nucleation in 30% deformed aluminum
S S West et al
A 30% deformed aluminum sample was mapped non-destructively using Three-Dimensional X-ray Diffraction (3DXRD) before and after annealing to nucleation of recrystallization. Nuclei appeared in the bulk of the sample. Their positions and volumes were determined, and the crystallographic orientations were compared with the orientations of the deformed grains. It was found that nuclei with new orientations can form and their orientations have been related to the dislocation structure in the deformed grains.
[3] Dynamic abnormal grain growth: A new method to produce single crystals
J Ciulik and E M Taleff
Dynamic abnormal grain growth (DAGG) is a newly discovered phenomenon which can be used to produce large single crystals from polycrystalline material in the solid state at temperatures above approximately half the melting temperature. The unique aspect of DAGG, compared to previously understood abnormal grain growth phenomena, is the requirement of plastic straining for initiation and propagation of abnormal grain growth. Our findings demonstrate that DAGG can be used to produce large single crystals of molybdenum in the solid state.
[4] Evaluation of the liquid-solid interfacial energy from crystallization kinetic data
J Torrens-Serra et al
The kinetic data obtained from the analysis of experimental measurements of nanocrystallization in Fe65Nb10B25 metallic glass are used to successfully estimate the molten alloy viscosity, Fe23B6 crystallization driving force and solid-liquid interface energy in the framework of the classical theory of nucleation and growth. We use a Vogel-Fulcher-Tamman law for the viscosity and linear temperature dependence for the crystallization driving force and interfacial energy. A negative temperature coefficient for the crystal-melt interfacial energy is obtained. Both the thermal stability and the glass forming ability of this alloy are discussed.
[5] Experimental study of the miscibility gap and calculation of the spinodal curves of the Au–Pt system
X N Xu et al
The miscibility gap (MG) of the Au–Pt binary system in the temperature range 600–1050 °C has been experimentally determined by the diffusion couple technique. The results show that the determined MG deviates from the currently accepted one, which shifts to the Au-rich side of the Au–Pt system. Based on the present experimental data, the Au–Pt system has been thermodynamically reassessed, with the result that the critical point of the miscibility gap is not, vert, similar1200 °C at 56 at.% Pt, in contrast to the currently accepted 1260 °C at 61 at.% Pt. The chemical and coherent spinodals of the Au–Pt system have been thus calculated.
[6] Estimation of dislocation density in bainitic microstructures using high-resolution dilatometry
C Garcio-Mateo et al
It is possible by means of high-resolution dilatometry, together with a model based on isotropic dilatation and atomic volumes, to estimate the dislocation density introduced in the microstructure as a consequence of the isothermal decomposition of austenite into bainitic ferrite. The relatively high dislocation density associated with this microstructure is attributed to the fact that the shape deformation accompanying this displacive transformation is accommodated by plastic relaxation.
[7] Magnetic phase transition and magneto-optical properties in epitaxial FeRh0.95Pt0.05 (0 0 1) single-crystal thin film
W Lu et al
This paper reports an investigation of the structure, magnetic phase transition and magneto-optical properties of FeRh0.95Pt0.05 thin film. A first-order magnetic phase transition occurs at a temperature around 180 °C, accompanied by a lattice expansion in the c-axis. The effect of substitution on the phase transition in ordered FeRh-based alloy systems is discussed. The nucleation and growth mechanism of the phase transition is quite similar to that of the crystallization of solids. In addition, the Kerr rotation spectrum was also studied.
Abnormal grain growth
July 17, 2009
Abnormal grain growth in Al–3.5Cu
J Dennis et al
Significant abnormal grain growth has been observed in an Al–3.5 wt.% Cu alloy at temperatures where the volume fraction of small CuAl2 particles was less than about 0.01. The initial fine-grained material had a weak crystallographic texture and there was no indication that any special boundaries were involved in the abnormal growth. Island grains isolated within the abnormal grains also showed no indication of special orientation relationships with their surrounding grains. Measurements indicated that the island grains initially had a size advantage over other matrix grains. The fraction of pinning phase was much lower at abnormal grain boundaries than at boundaries in the fine-grained matrix into which they were growing. A variety of simulations were made, including attempts to model that difference in pinning phase distribution, but none of these were successful in predicting abnormal grain growth.
May be this can be a case study for the course?
M J Santofimia et al
The quenching and partitioning (Q&P) process is a new heat treatment for the creation of advanced high-strength steels. This treatment consists of an initial partial or full austenitization, followed by a quench to form a controlled amount of martensite and an annealing step to partition carbon atoms from the martensite to the austenite. In this work, the microstructural evolution during annealing of martensite–austenite grain assemblies has been analyzed by means of a modeling approach that considers the influence of martensite–austenite interface migration on the kinetics of carbon partitioning. Carbide precipitation is precluded in the model, and three different assumptions about interface mobility are considered, ranging from a completely immobile interface to the relatively high mobility of an incoherent ferrite–austenite interface. Simulations indicate that different interface mobilities lead to profound differences in the evolution of microstructure that is predicted during annealing.
